D-glucose, ether with 1,3-propanediol (C12H22O11)

Structural Information

Molecular Formula

SMILES

C([C@H]([C@H]([C@@H]([C@H](C=O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O

InChI

InChI=1S/C12H22O11/c13-1-5(17)9(19)11(21)7(3-15)23-8(4-16)12(22)10(20)6(18)2-14/h3-14,17-22H,1-2H2/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

InChIKey

SLXLBNNEMBRKON-VGEDYCIUSA-N

Compound name

(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyhexanal

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.123476	172.5
[M+Na]+	365.105418	183.3
[M-H]-	341.108924	184.9
[M+NH4]+	360.150023	181.5
[M+K]+	381.079358	173.1
[M+H-H2O]+	325.113460	166.6
[M+HCOO]-	387.114401	170.7
[M+CH3COO]-	401.130051	197.5
[M+Na-2H]-	363.090866	163.5
[M]+	342.11565142	176.2
[M]-	342.11674858	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.123476

172.5

[M+Na]+

365.105418

183.3

[M-H]-

341.108924

184.9

[M+NH4]+

360.150023

181.5

[M+K]+

381.079358

173.1

[M+H-H2O]+

325.113460

166.6

[M+HCOO]-

387.114401

170.7

[M+CH3COO]-

401.130051

197.5

[M+Na-2H]-

363.090866

163.5

[M]+

342.11565142

176.2

[M]-

342.11674858

176.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

D-glucose, ether with 1,3-propanediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe